CID 91276

Roxatidine

Structural Information

Molecular Formula
C17H26N2O3
SMILES
C1CCN(CC1)CC2=CC(=CC=C2)OCCCNC(=O)CO
InChI
InChI=1S/C17H26N2O3/c20-14-17(21)18-8-5-11-22-16-7-4-6-15(12-16)13-19-9-2-1-3-10-19/h4,6-7,12,20H,1-3,5,8-11,13-14H2,(H,18,21)
InChIKey
BCCREUFCSIMJFS-UHFFFAOYSA-N
Compound name
2-hydroxy-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]acetamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

131
References

4456
Patents

306.19434 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.20162 174.0
[M+Na]+ 329.18356 175.6
[M-H]- 305.18706 176.1
[M+NH4]+ 324.22816 185.7
[M+K]+ 345.15750 172.2
[M+H-H2O]+ 289.19160 164.7
[M+HCOO]- 351.19254 191.1
[M+CH3COO]- 365.20819 203.8
[M+Na-2H]- 327.16901 175.7
[M]+ 306.19379 171.0
[M]- 306.19489 171.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe